GENERAL INFO

Title: 000091524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 3 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2486.66099559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2811 -2.2196 2.3142 3.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6835 -142.5204 -155.3534 -2.8900 6.9981 0.1576

JOB |

Energies

Energy Value Units
SCF Done: -2486.66087207 Eh
Zero-point correction 0.239332 Eh
Thermal correction to Energy 0.262002 Eh
Thermal correction to Enthalpy 0.262946 Eh
Thermal correction to Gibbs Free Energy 0.183346 Eh
Sum of electronic and zero-point Energies -2486.421540 Eh
Sum of electronic and thermal Energies -2486.398870 Eh
Sum of electronic and thermal Enthalpies -2486.397926 Eh
Sum of electronic and thermal Free Energies -2486.477527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 2.5137 1.8609 3.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2227 -138.1915 -154.4244 -8.5666 -7.7911 0.3212

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